The results of a systematic molecular dynamics study of the interfacial structure between the gold (100) surface and two room-temperature ionic liquids, namely, 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIm][PF6]) and 1-butyl-3-methylimadazolium bis(trifluoromethylsulfonyl)imide ([BMIm][NTf2]), are herein reported. It is found that near an uncharged…Read more ›

A method to compute the interfacial excess free energy of systems where a liquid phase is interacting with a solid phase is presented. The calculations are carried out by means of molecular dynamics simulations. The algorithm is based on a…Read more ›

We have simulated a hexadecyltrimethylammonium (CTA) chloride monolayer adsorbed at the water/air and water/1,2-dichloroethane (DCE) interfaces. A diffusive electrical double layer was found formed by the chloride and CTA ions. It was found that the water molecules change their dipole…Read more ›

A study on the calcium ion transfer across the water/nitrobenzene interface is presented. The potential of mean force was calculated and a good agreement was found between the experimental and the calculated free energy of transfer. This is a monotonically…Read more ›